(1S)-bicyclo[2.2.1]heptane

• ChemBase ID: 145558
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: C1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7+
• InChIKey: UMRZSTCPUPJPOJ-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-bicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S)-bicyclo[2.2.1]heptane
• Synonyms: Norbornane; 降莰烷

Database IDs

• CAS Number: 279-23-2
• EC Number: 205-996-2
• MDL Number: MFCD00074822
• PubChem SID: 162239763; 24897628
• PubChem CID: 9233

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3331556
• LogD (pH = 7.4): 2.3331556
• Log P: 2.3331556
• Molar Refractivity: 30.3 cm^3
• Polarizability: 12.18565 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H12

DETAILS

Sigma Aldrich - N32008

Packaging
5, 25, 100 g in glass bottle